GENERAL INFO

Title: 000001798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 4 O 3 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1435.33581485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4253 -6.1321 3.7711 10.3421

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5413 -85.1307 -91.4628 -12.5440 -16.7901 2.5290

JOB |

Energies

Energy Value Units
SCF Done: -1435.33580882 Eh
Zero-point correction 0.156080 Eh
Thermal correction to Energy 0.171924 Eh
Thermal correction to Enthalpy 0.172869 Eh
Thermal correction to Gibbs Free Energy 0.111963 Eh
Sum of electronic and zero-point Energies -1435.179729 Eh
Sum of electronic and thermal Energies -1435.163884 Eh
Sum of electronic and thermal Enthalpies -1435.162940 Eh
Sum of electronic and thermal Free Energies -1435.223846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4744 6.4526 3.5374 11.2234

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6435 -85.0600 -92.4740 -11.1818 15.5654 -1.3457

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